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ACROSORGANICS-ZINC04202740

 MMsINC code: MMs00016694
Type: Neutral
Formula: C10H9BrO
SMILES:   Brc1cc2CCC(=O)Cc2cc1
InChI:   InChI=1/C10H9BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.085 g/mol  logS: -2.90744  SlogP: 2.50684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694125  Sterimol/B1: 2.76528  Sterimol/B2: 2.91251  Sterimol/B3: 3.24257
  Sterimol/B4: 4.63418  Sterimol/L: 11.3025 
 
 Surface and Volume Properties
  Accessible surface: 371.242  Positive charged surface: 175.334  Negative charged surface: 195.908  Volume: 177.5
  Hydrophobic surface: 326.06  Hydrophilic surface: 45.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.